Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation N Godbout, DR Salahub, J Andzelm, E Wimmer
Canadian Journal of Chemistry 70 (2), 560-571, 1992
3559 1992 Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: E Wimmer, H Krakauer, M Weinert, AJ Freeman
Physical Review B 24 (2), 864, 1981
2583 1981 Density functional Gaussian‐type‐orbital approach to molecular geometries, vibrations, and reaction energies J Andzelm, E Wimmer
The Journal of chemical physics 96 (2), 1280-1303, 1992
1204 1992 Total-energy all-electron density functional method for bulk solids and surfaces M Weinert, E Wimmer, AJ Freeman
Physical Review B 26 (8), 4571, 1982
1159 1982 A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds C Sosa, J Andzelm, BC Elkin, E Wimmer, KD Dobbs, DA Dixon
The Journal of Physical Chemistry 96 (16), 6630-6636, 1992
886 1992 Prediction of electronic interlayer states in graphite and reinterpretation of alkali bands in graphite intercalation compounds M Posternak, A Baldereschi, AJ Freeman, E Wimmer, M Weinert
Physical Review Letters 50 (10), 761, 1983
374 1983 All-electron local-density theory of alkali-metal bonding on transition-metal surfaces: Cs on W (001) E Wimmer, AJ Freeman, JR Hiskes, AM Karo
Physical Review B 28 (6), 3074, 1983
294 1983 Catalytic promotion and poisoning: All-electron local-density-functional theory of CO on Ni (001) surfaces coadsorbed with K or S E Wimmer, CL Fu, AJ Freeman
Physical review letters 55 (23), 2618, 1985
252 1985 Temperature-dependent diffusion coefficients from ab initio computations: Hydrogen, deuterium, and tritium in nickel E Wimmer, W Wolf, J Sticht, P Saxe, CB Geller, R Najafabadi, GA Young
Physical Review B 77 (13), 134305, 2008
247 2008 Magnetism at the Ni (001) surface: A high-precision, all-electron local-spin-density-functional study E Wimmer, AJ Freeman, H Krakauer
Physical Review B 30 (6), 3113, 1984
207 1984 Ab initio thermodynamics of oxide surfaces: W Bergermayer, H Schweiger, E Wimmer
Physical Review B 69 (19), 195409, 2004
187 2004 Prediction of electronic surface states in layered materials: graphite M Posternak, A Baldereschi, AJ Freeman, E Wimmer
Physical review letters 52 (10), 863, 1984
172 1984 Adsorbate-induced shifts of electronic surface states: Cs on the (100) faces of tungsten, molybdenum, and tantalum P Soukiassian, R Riwan, J Lecante, E Wimmer, SR Chubb, AJ Freeman
Physical Review B 31 (8), 4911, 1985
171 1985 Frozen-phonon total-energy determination of structural surface phase transitions: W (001) CL Fu, AJ Freeman, E Wimmer, M Weinert
Physical review letters 54 (20), 2261, 1985
152 1985 Transition structures for the Claisen rearrangement RL Vance, NG Rondan, KN Houk, F Jensen, WT Borden, A Komornicki, ...
Journal of the American Chemical Society 110 (7), 2314-2315, 1988
147 1988 Magnetism of the Ni (110) and Ni (100) surfaces: Local-spin-density-functional calculations using the thin-slab linearized augmented-plane-wave method H Krakauer, AJ Freeman, E Wimmer
Physical Review B 28 (2), 610, 1983
128 1983 Computational band-structure engineering of III–V semiconductor alloys CB Geller, W Wolf, S Picozzi, A Continenza, R Asahi, W Mannstadt, ...
Applied Physics Letters 79 (3), 368-370, 2001
122 2001 All-electron local density functional study of metallic monolayers. I. Alkali metals E Wimmer
Journal of Physics F: Metal Physics 13 (11), 2313, 1983
116 1983 Cesiation of W (001): Work function lowering by multiple dipole formation E Wimmer, AJ Freeman, M Weinert, H Krakauer, JR Hiskes, AM Karo
Physical Review Letters 48 (16), 1128, 1982
116 1982 Energetics of surface multilayer relaxation on W (001): evidence for short-range screening CL Fu, S Ohnishi, E Wimmer, AJ Freeman
Physical review letters 53 (7), 675, 1984
106 1984 